2-(hydroxymethyl)prop-2-eneperoxoic acid

C4H6O4 — CID 174828183

IUPAC2-(hydroxymethyl)prop-2-eneperoxoic acid
SMILESC=C(CO)C(=O)OO
InChIInChI=1S/C4H6O4/c1-3(2-5)4(6)8-7/h5,7H,1-2H2
InChIKeyIZGOVIKWSGSSGB-UHFFFAOYSA-N
MW118.09 g/mol
LogP-0.45
Rot. Bonds2

About 2-(hydroxymethyl)prop-2-eneperoxoic acid

2-(hydroxymethyl)prop-2-eneperoxoic acid (PubChem CID 174828183) has the molecular formula C4H6O4 and a molecular weight of 118.09 g/mol. Its IUPAC name is 2-(hydroxymethyl)prop-2-eneperoxoic acid.

Molecular Properties

Compound Name2-(hydroxymethyl)prop-2-eneperoxoic acid
PubChem CID174828183
Molecular FormulaC4H6O4
Molecular Weight118.09 g/mol
Exact Mass118.03
IUPAC Name2-(hydroxymethyl)prop-2-eneperoxoic acid
SMILESC=C(CO)C(=O)OO
InChIInChI=1S/C4H6O4/c1-3(2-5)4(6)8-7/h5,7H,1-2H2
InChIKeyIZGOVIKWSGSSGB-UHFFFAOYSA-N
XLogP-0.45
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.09
LogP ≤ 5-0.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

2-hydroxypropyl 2-(hydroxymethyl)prop-2-enoate
CID 87776610
ethane-1,2-diol;2-methylprop-2-eneperoxoic acid
CID 87450882
2-methylidenehexaneperoxoic acid;prop-1-ene
CID 174973905
3-methylpentan-3-yl 2-(hydroxymethyl)prop-2-enoate
CID 102381313
ethyl 2-(hydroxymethyl)prop-2-enoate;phosphoric acid
CID 87318044
(2-methoxyphenyl) 2-(hydroxymethyl)prop-2-enoate
CID 69304242
oxolan-3-yl 2-(hydroxymethyl)prop-2-enoate
CID 126699796
1-aminopropyl 2-(hydroxymethyl)prop-2-enoate
CID 141415033
pentyl 2-(hydroxymethyl)prop-2-enoate
CID 54519324
2-methylprop-2-eneperoxoic acid;propane-1,2-diol
CID 87451287
2-(1-adamantylmethyl)prop-2-eneperoxoic acid
CID 140560272
hydroxymethyl 4-hydroxy-2-methylidenebutanoate
CID 22358531

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)prop-2-eneperoxoic acid?
The IUPAC name of 2-(hydroxymethyl)prop-2-eneperoxoic acid (CID 174828183) is 2-(hydroxymethyl)prop-2-eneperoxoic acid.
What is the SMILES notation for 2-(hydroxymethyl)prop-2-eneperoxoic acid?
The canonical SMILES for 2-(hydroxymethyl)prop-2-eneperoxoic acid is C=C(CO)C(=O)OO.
What is the InChIKey of 2-(hydroxymethyl)prop-2-eneperoxoic acid?
The InChIKey is IZGOVIKWSGSSGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O4/c1-3(2-5)4(6)8-7/h5,7H,1-2H2.
What are the key properties of 2-(hydroxymethyl)prop-2-eneperoxoic acid?
2-(hydroxymethyl)prop-2-eneperoxoic acid has a molecular weight of 118.09 g/mol, XLogP of -0.45, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)prop-2-eneperoxoic acid is sourced from PubChem (CID 174828183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).